1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde

C12H17NO — CID 142850896

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1CC1=CCCC=C1
InChIInChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h2,5-6,10,12H,1,3-4,7-9H2
InChIKeyAGMYYNLHLWQVRD-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.93
Rot. Bonds3

About 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde

1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde (PubChem CID 142850896) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
PubChem CID142850896
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1CC1=CCCC=C1
InChIInChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h2,5-6,10,12H,1,3-4,7-9H2
InChIKeyAGMYYNLHLWQVRD-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(E)-hex-3-enyl]pyrrolidine-2-carbaldehyde
CID 88881926
1-[1-[(2Z,4E,7E,9Z)-7-methyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)dodeca-2,7,9,11-tetraen-5-yl]pyrrolidin-2-yl]ethanone
CID 89953278
(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde
CID 121274865
(4Z)-4-[(Z)-but-2-enylidene]pyrrolidine-2-carbaldehyde
CID 137506989
(4Z)-2-(dimethylamino)-4-ethenylhepta-4,6-dienal
CID 139456286
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
CID 142045458
1-(Cyclohexa-1,5-dien-1-ylmethyl)piperidine-2-carbaldehyde
CID 142850749
1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal
CID 143971276
(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal
CID 163936481
(2S)-1-(4-tritio-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde
CID 171439295
(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde
CID 171439296
3-Cyclohexa-1,5-dien-1-yl-2-[methyl(propyl)amino]propanal
CID 173184268

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde (CID 142850896) is 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde is O=CC1CCCN1CC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde?
The InChIKey is AGMYYNLHLWQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h2,5-6,10,12H,1,3-4,7-9H2.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde?
1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde has a molecular weight of 191.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 142850896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).